(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(2S,3R,4S,5R)-1-[[(2S)-3-carboxy-1-[[(2S,3R,4S,5R)-1-[[(2R)-1-carboxypropan-2-yl]amino]-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]amino]-5-oxopentanoic acid

C39H53N11O20 — CID 137204012

About (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(2S,3R,4S,5R)-1-[[(2S)-3-carboxy-1-[[(2S,3R,4S,5R)-1-[[(2R)-1-carboxypropan-2-yl]amino]-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]amino]-5-oxopentanoic acid

(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(2S,3R,4S,5R)-1-[[(2S)-3-carboxy-1-[[(2S,3R,4S,5R)-1-[[(2R)-1-carboxypropan-2-yl]amino]-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 137204012) has the molecular formula C39H53N11O20 and a molecular weight of 995.91 g/mol. Its IUPAC name is (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(2S,3R,4S,5R)-1-[[(2S)-3-carboxy-1-[[(2S,3R,4S,5R)-1-[[(2R)-1-carboxypropan-2-yl]amino]-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(2S,3R,4S,5R)-1-[[(2S)-3-carboxy-1-[[(2S,3R,4S,5R)-1-[[(2R)-1-carboxypropan-2-yl]amino]-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 137204012
• Molecular Formula: C39H53N11O20
• Molecular Weight: 995.91 g/mol
• Exact Mass: 995.35
• IUPAC Name: (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(2S,3R,4S,5R)-1-[[(2S)-3-carboxy-1-[[(2S,3R,4S,5R)-1-[[(2R)-1-carboxypropan-2-yl]amino]-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]amino]-5-oxopentanoic acid
• SMILES: C[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)CC[C@H](NC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1)C(=O)O)[C@@H](O)[C@H](O)[C@H](O)CO)[C@@H](O)[C@H](O)[C@H](O)CO
• InChI: InChI=1S/C39H53N11O20/c1-14(8-23(56)57)43-35(66)26(31(63)29(61)21(54)13-52)48-34(65)19(9-24(58)59)46-36(67)25(30(62)28(60)20(53)12-51)47-22(55)7-6-18(38(69)70)45-33(64)15-2-4-16(5-3-15)41-10-17-11-42-32-27(44-17)37(68)50-39(40)49-32/h2-5,11,14,18-21,25-26,28-31,41,51-54,60-63H,6-10,12-13H2,1H3,(H,43,66)(H,45,64)(H,46,67)(H,47,55)(H,48,65)(H,56,57)(H,58,59)(H,69,70)(H3,40,42,49,50,68)/t14-,18+,19+,20-,21-,25+,26+,28-,29-,30-,31-/m1/s1
• InChIKey: SDAOQUPXMYJPIM-IGHREVETSA-N
• XLogP: -8.07
• TPSA: 528.82 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 22
• Rotatable Bonds: 28
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	995.91
LogP ≤ 5	-8.07
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(2S,3R,4S,5R)-1-[[(2S)-3-carboxy-1-[[(2S,3R,4S,5R)-1-[[(2R)-1-carboxypropan-2-yl]amino]-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(2S,3R,4S,5R)-1-[[(2S)-3-carboxy-1-[[(2S,3R,4S,5R)-1-[[(2R)-1-carboxypropan-2-yl]amino]-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]amino]-5-oxopentanoic acid (CID 137204012) is (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(2S,3R,4S,5R)-1-[[(2S)-3-carboxy-1-[[(2S,3R,4S,5R)-1-[[(2R)-1-carboxypropan-2-yl]amino]-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(2S,3R,4S,5R)-1-[[(2S)-3-carboxy-1-[[(2S,3R,4S,5R)-1-[[(2R)-1-carboxypropan-2-yl]amino]-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(2S,3R,4S,5R)-1-[[(2S)-3-carboxy-1-[[(2S,3R,4S,5R)-1-[[(2R)-1-carboxypropan-2-yl]amino]-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]amino]-5-oxopentanoic acid is C[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)CC[C@H](NC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1)C(=O)O)[C@@H](O)[C@H](O)[C@H](O)CO)[C@@H](O)[C@H](O)[C@H](O)CO.

What is the InChIKey of (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(2S,3R,4S,5R)-1-[[(2S)-3-carboxy-1-[[(2S,3R,4S,5R)-1-[[(2R)-1-carboxypropan-2-yl]amino]-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is SDAOQUPXMYJPIM-IGHREVETSA-N. The full InChI is InChI=1S/C39H53N11O20/c1-14(8-23(56)57)43-35(66)26(31(63)29(61)21(54)13-52)48-34(65)19(9-24(58)59)46-36(67)25(30(62)28(60)20(53)12-51)47-22(55)7-6-18(38(69)70)45-33(64)15-2-4-16(5-3-15)41-10-17-11-42-32-27(44-17)37(68)50-39(40)49-32/h2-5,11,14,18-21,25-26,28-31,41,51-54,60-63H,6-10,12-13H2,1H3,(H,43,66)(H,45,64)(H,46,67)(H,47,55)(H,48,65)(H,56,57)(H,58,59)(H,69,70)(H3,40,42,49,50,68)/t14-,18+,19+,20-,21-,25+,26+,28-,29-,30-,31-/m1/s1.

What are the key properties of (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(2S,3R,4S,5R)-1-[[(2S)-3-carboxy-1-[[(2S,3R,4S,5R)-1-[[(2R)-1-carboxypropan-2-yl]amino]-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]amino]-5-oxopentanoic acid?

(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(2S,3R,4S,5R)-1-[[(2S)-3-carboxy-1-[[(2S,3R,4S,5R)-1-[[(2R)-1-carboxypropan-2-yl]amino]-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 995.91 g/mol, XLogP of -8.07, 28 rotatable bonds, 19 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(2S,3R,4S,5R)-1-[[(2S)-3-carboxy-1-[[(2S,3R,4S,5R)-1-[[(2R)-1-carboxypropan-2-yl]amino]-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 137204012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).